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Overview of theoretical research in France on ultrafast processes in molecules

The European physical journal. ST, Special topics, 2023-09, Vol.232 (13), p.2069-2079

Vacher, Morgane

2023

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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

Physical review letters, 2017-02, Vol.118 (8), p.083001-083001, Article 083001

2017

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cis → trans photoisomerisation of azobenzene: a fresh theoretical look

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19155-19165

2021

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Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width

Physical review. A, Atomic, molecular, and optical physics, 2015-10, Vol.92 (4), Article 040502

2015

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Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094105-094105

2015

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Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence

The Journal of chemical physics, 2016-10, Vol.145 (16), p.164103-164103

2016

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The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations

The Journal of chemical physics, 2018-09, Vol.149 (9), p.094108-094108

2018

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Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Structural dynamics (Melville, N.Y.), 2020-03, Vol.7 (2), p.024101-024101

2020

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Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra

Scientific reports, 2021-01, Vol.11 (1), p.2485-2485, Article 2485

2021

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Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

Theoretical chemistry accounts, 2016-07, Vol.135 (8), p.1-11, Article 187

2016

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Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection

The Journal of chemical physics, 2013-07, Vol.139 (4), p.044110-044110

2013

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Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations

The Journal of chemical physics, 2014-05, Vol.140 (20), p.201102-201102

2014

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Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations

The Journal of chemical physics, 2016-03, Vol.144 (10), p.104110-104110

2016

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Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

Structural dynamics (Melville, N.Y.), 2020-07, Vol.7 (4), p.44102-044102

2020

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How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

The journal of physical chemistry letters, 2017-08, Vol.8 (16), p.3790-3794

2017

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Publisher’s Note: “Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations” [J. Chem. Phys. 144, 104110 (2016)]

The Journal of chemical physics, 2016-03, Vol.144 (12), p.129902-129902

2016

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Shedding new light on the role of the Rydberg state in the photochemistry of aniline

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (28), p.9942-9947

2012

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Simulating Attochemistry: Which Dynamics Method to Use?

The journal of physical chemistry letters, 2024-04, Vol.15 (13), p.3646-3652

2024

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Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.1447-1459

2023

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Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study

The journal of physical chemistry letters, 2024-01, Vol.15 (2), p.636-643

2024

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photoisomerisation of azobenzene: a fresh theoretical look

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19155-19165

2021

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Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-02, Vol.128 (8), p.1457-1465

2024

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Chemi- and Bioluminescence of Cyclic Peroxides

Chemical reviews, 2018-08, Vol.118 (15), p.6927-6974

2018

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Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (34), p.5692-5701

2022

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Overview of theoretical research in France on ultrafast processes in molecules

Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

cis → trans photoisomerisation of azobenzene: a fresh theoretical look

Modern quantum chemistry with [Open]Molcas

Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width

Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence

The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations

Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

Coupled electron-nuclear dynamics: charge migration and charge transfer initiated near a conical intersection

Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations

Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations

Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

Publisher’s Note: “Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations” [J. Chem. Phys. 144, 104110 (2016)]

Shedding new light on the role of the Rydberg state in the photochemistry of aniline

Simulating Attochemistry: Which Dynamics Method to Use?

Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer

Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study

photoisomerisation of azobenzene: a fresh theoretical look

Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations

Chemi- and Bioluminescence of Cyclic Peroxides

Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains

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